Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester
TL;DR: Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester (CAS 178408-14-5) is a chemical compound with molecular formula C13H15NO3S and molecular weight 265.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-(benzenecarbonothioylamino)-2-oxoacetate
Also Known As: tert-Butyl ester of N-thiobenzoyloxalamic acid, 1,1-Dimethylethyl oxo((phenylthioxomethyl)amino)acetate, Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester, tert-butyl 2-(benzenecarbonothioylamino)-2-oxoacetate, TERT-BUTYL BENZENECARBONOTHIOYLCARBAMOYLFORMATE
| Molecular Formula | C13H15NO3S |
|---|---|
| Molecular Weight | 265.08 g/mol |
| LogP | 1.82 |
| Topological Polar Surface Area | 55.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 265.07727 |
| Heavy Atoms | 18 |
| Complexity | 462.87476 |
Chemical Identifiers
| CAS Number | 178408-14-5 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C(=O)NC(=S)C1=CC=CC=C1 |
Product Overview
Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester (CAS 178408-14-5), with molecular formula C13H15NO3S and molecular weight 265.08 g/mol. IUPAC: tert-butyl 2-(benzenecarbonothioylamino)-2-oxoacetate.
Chemical Property Profile of Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester
Property Insights of Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester
The XLogP value of 1.82 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester. With a topological polar surface area (TPSA) of 55.4 Ų, Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester?
The CAS number of Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester is 178408-14-5.
What is the molecular formula of Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester?
The molecular formula of Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester is C13H15NO3S.
What is the molecular weight of Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester?
The molecular weight of Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester is 265.08 g/mol.
Where can I buy Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester?
You can request a quote for Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, oxo((phenylthioxomethyl)amino)-, 1,1-dimethylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.